New carbon allotropes in sp + sp(3) bonding networks consisting of C-8 cubes
- Authors
- Wang, Jian-Tao; Chen, Changfeng; Mizuseki, Hiroshi; Kawazoe, Yoshiyuki
- Issue Date
- 2018-03-28
- Publisher
- ROYAL SOC CHEMISTRY
- Citation
- PHYSICAL CHEMISTRY CHEMICAL PHYSICS, v.20, no.12, pp.7962 - 7967
- Abstract
- We identify using ab initio calculations new types of three-dimensional carbon allotrope constructed by inserting acetylenic or diacetylenic bonds into a body-centered cubic C-8 lattice. The resulting sp + sp(3)-hybridized cubane-yne and cubane-diyne structures consisting of C-8 cubes can be characterized as a cubic crystalline modification of linear carbon chains, but energetically more favorable than the simplest linear carbyne chain and the cubic tetrahedral diamond and yne-diamond consisting of C-4 tetrahedrons. Electronic band calculations indicate that these new carbon allotropes are semiconductors with an indirect band gap of 3.08 eV for cubane-yne and 2.53 eV for cubane-diyne. The present results establish new types of carbon phases consisting of C-8 cubes and offer insights into their outstanding structural and electronic properties.
- Keywords
- DEHYDROBENZOANNULENES; DIAMOND; PHASES; FORMS; DEHYDROBENZOANNULENES; DIAMOND; PHASES; FORMS; carbon allotrope; ab initio calculations
- ISSN
- 1463-9076
- URI
- https://pubs.kist.re.kr/handle/201004/121578
- DOI
- 10.1039/c7cp08380g
- Appears in Collections:
- KIST Article > 2018
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